Try beta.chemspider
- 3 of 3 defined stereocentres
(3S,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-[(S)-hydroxy(3,4,5-trimethoxyphenyl)methyl]dihydro-2(3H)-furanone
COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O
InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1
UNWCWBJEKCTIML-PNHOKKKMSA-N
CSID:8107345, http://www.chemspider.com/Chemical-Structure.8107345.html (accessed 19:19, Jul 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.58 (Adapted Stein & Brown method) Melting Pt (deg C): 238.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-014 (Modified Grain method) Subcooled liquid VP: 3.61E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2433 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.009E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -13.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5832 Biowin2 (Non-Linear Model) : 0.8983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3874 (weeks-months) Biowin4 (Primary Survey Model) : 3.8172 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7070 Biowin6 (MITI Non-Linear Model): 0.2686 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4080 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.81E-010 Pa (3.61E-012 mm Hg) Log Koa (Koawin est ): 13.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E+003 Octanol/air (Koa) model: 14.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 489.9740 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.717 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.59 Log Koc: 1.500 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.59 (estimated) Volatilization from Water: Henry LC: 1.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.197E+011 hours (2.999E+010 days) Half-Life from Model Lake : 7.852E+012 hours (3.272E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00697 0.443 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0905 8.1e+003 0 Persistence Time: 890 hr
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